(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane

C32H56O6 — CID 159756103

IUPAC(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane
SMILESC.CC(C)(C)C1CC[C@]23CO[C@H](C2)[C@](C)(O)CC[C@@H]13.CC(C)C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C16H28O2.C15H24O4.CH4/c1-14(2,3)11-6-8-16-9-13(18-10-16)15(4,17)7-5-12(11)16;1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14;/h11-13,17H,5-10H2,1-4H3;9-12,18H,3-8H2,1-2H3,(H,16,17);1H4/t11?,12-,13+,15+,16+;10?,11-,12+,14+,15+;/m00./s1
InChIKeyNEHBKYQJKHAKPK-IRMZRSDCSA-N
MW536.79 g/mol
LogP6.07
Rot. Bonds2

About (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane

(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane (PubChem CID 159756103) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane.

Molecular Properties

Compound Name(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane
PubChem CID159756103
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane
SMILESC.CC(C)(C)C1CC[C@]23CO[C@H](C2)[C@](C)(O)CC[C@@H]13.CC(C)C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C16H28O2.C15H24O4.CH4/c1-14(2,3)11-6-8-16-9-13(18-10-16)15(4,17)7-5-12(11)16;1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14;/h11-13,17H,5-10H2,1-4H3;9-12,18H,3-8H2,1-2H3,(H,16,17);1H4/t11?,12-,13+,15+,16+;10?,11-,12+,14+,15+;/m00./s1
InChIKeyNEHBKYQJKHAKPK-IRMZRSDCSA-N
XLogP6.07
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane?
The IUPAC name of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane (CID 159756103) is (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane.
What is the SMILES notation for (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane?
The canonical SMILES for (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane is C.CC(C)(C)C1CC[C@]23CO[C@H](C2)[C@](C)(O)CC[C@@H]13.CC(C)C1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13.
What is the InChIKey of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane?
The InChIKey is NEHBKYQJKHAKPK-IRMZRSDCSA-N. The full InChI is InChI=1S/C16H28O2.C15H24O4.CH4/c1-14(2,3)11-6-8-16-9-13(18-10-16)15(4,17)7-5-12(11)16;1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14;/h11-13,17H,5-10H2,1-4H3;9-12,18H,3-8H2,1-2H3,(H,16,17);1H4/t11?,12-,13+,15+,16+;10?,11-,12+,14+,15+;/m00./s1.
What are the key properties of (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane?
(1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane has a molecular weight of 536.79 g/mol, XLogP of 6.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9R)-4-tert-butyl-8-methyl-10-oxatricyclo[7.2.1.01,5]dodecan-8-ol;(1S,5S,8R,9R)-8-hydroxy-4-propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid;methane is sourced from PubChem (CID 159756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).